ethyl 3-(3,4-dimethoxyphenyl)-7-(2-ethoxy-2-oxoethoxy)-4-oxo-4H-chromene-2-carboxylate

• ChemBase ID: 198222
• Molecular Formular: C24H24O9
• Molecular Mass: 456.44196
• Monoisotopic Mass: 456.14203235
• SMILES: c1(c(oc2c(c1=O)ccc(c2)OCC(=O)OCC)C(=O)OCC)c1cc(c(cc1)OC)OC
• Canonical SMILES: CCOC(=O)c1oc2cc(OCC(=O)OCC)ccc2c(=O)c1c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C24H24O9/c1-5-30-20(25)13-32-15-8-9-16-18(12-15)33-23(24(27)31-6-2)21(22(16)26)14-7-10-17(28-3)19(11-14)29-4/h7-12H,5-6,13H2,1-4H3
• InChIKey: FRBVOICDUKNGIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(3,4-dimethoxyphenyl)-7-(2-ethoxy-2-oxoethoxy)-4-oxo-4H-chromene-2-carboxylate
• IUPAC Traditional name: ethyl 3-(3,4-dimethoxyphenyl)-7-(2-ethoxy-2-oxoethoxy)-4-oxochromene-2-carboxylate

Database IDs

• PubChem SID: 164254132
• PubChem CID: 1307764

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.2089016
• LogD (pH = 7.4): 3.2089016
• Log P: 3.2089016
• Molar Refractivity: 117.5551 cm^3
• Polarizability: 45.48459 Å^3
• Polar Surface Area: 106.59 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds